REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1mwd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTVLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.858 174.900 -0.070 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N 2.176 123.321 121.223 -0.131 0.000 2.360 2 L HA 0.691 5.031 4.340 -0.001 0.000 0.271 2 L C 1.278 178.069 176.870 -0.132 0.000 1.057 2 L CA -0.463 54.175 54.840 -0.337 0.000 0.803 2 L CB 1.641 43.050 42.059 -1.084 0.000 1.207 2 L HN 0.283 nan 8.230 nan 0.000 0.445 3 S N -0.219 115.408 115.700 -0.122 0.000 2.608 3 S HA 0.113 4.582 4.470 -0.001 0.000 0.261 3 S C 0.558 175.207 174.600 0.080 0.000 1.314 3 S CA -0.447 57.749 58.200 -0.006 0.000 0.992 3 S CB 0.554 63.738 63.200 -0.027 0.000 0.935 3 S HN 0.604 nan 8.310 nan 0.000 0.564 4 D N 1.337 121.816 120.400 0.131 0.000 2.144 4 D HA 0.049 4.689 4.640 -0.001 0.000 0.200 4 D C 2.137 178.523 176.300 0.144 0.000 0.978 4 D CA 1.569 55.681 54.000 0.188 0.000 0.833 4 D CB -1.065 39.808 40.800 0.122 0.000 0.961 4 D HN 0.755 nan 8.370 nan 0.000 0.470 5 G N 0.682 109.523 108.800 0.069 0.000 2.422 5 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 5 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 5 G C 1.552 176.465 174.900 0.021 0.000 1.146 5 G CA 0.564 45.689 45.100 0.042 0.000 0.769 5 G HN 0.285 nan 8.290 nan 0.000 0.547 6 E N -0.499 119.677 120.200 -0.039 0.000 2.072 6 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 6 E C 2.194 178.724 176.600 -0.117 0.000 0.985 6 E CA 0.609 56.928 56.400 -0.134 0.000 0.801 6 E CB -0.190 29.347 29.700 -0.271 0.000 0.750 6 E HN 0.701 nan 8.360 nan 0.000 0.452 7 W N 1.179 122.482 121.300 0.006 0.000 2.363 7 W HA -0.212 4.448 4.660 -0.001 0.000 0.296 7 W C 2.600 179.130 176.519 0.018 0.000 1.212 7 W CA 0.763 58.111 57.345 0.006 0.000 1.260 7 W CB -0.036 29.421 29.460 -0.005 0.000 1.131 7 W HN 0.141 nan 8.180 nan 0.000 0.530 8 Q N 0.617 120.561 119.800 0.241 0.000 2.084 8 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 8 Q C 1.983 178.060 176.000 0.129 0.000 0.978 8 Q CA 1.736 57.634 55.803 0.158 0.000 0.844 8 Q CB -0.607 28.196 28.738 0.109 0.000 0.898 8 Q HN 0.343 nan 8.270 nan 0.000 0.426 9 L N -0.998 120.284 121.223 0.098 0.000 2.093 9 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 9 L C 2.212 179.161 176.870 0.132 0.000 1.085 9 L CA 0.683 55.575 54.840 0.087 0.000 0.755 9 L CB -0.379 41.703 42.059 0.038 0.000 0.904 9 L HN 0.134 nan 8.230 nan 0.000 0.435 10 V N 0.129 120.129 119.914 0.144 0.000 2.295 10 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 10 V C 2.311 178.555 176.094 0.250 0.000 1.049 10 V CA 1.682 64.101 62.300 0.199 0.000 1.024 10 V CB -0.342 31.601 31.823 0.201 0.000 0.648 10 V HN 0.358 nan 8.190 nan 0.000 0.447 11 L N 0.058 121.424 121.223 0.238 0.000 2.217 11 L HA -0.090 4.250 4.340 -0.001 0.000 0.211 11 L C 2.366 179.349 176.870 0.189 0.000 1.107 11 L CA 0.940 55.912 54.840 0.220 0.000 0.783 11 L CB -0.666 41.490 42.059 0.163 0.000 0.919 11 L HN 0.388 nan 8.230 nan 0.000 0.442 12 N N -0.131 118.655 118.700 0.143 0.000 2.142 12 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 12 N C 1.772 177.322 175.510 0.068 0.000 1.023 12 N CA 1.124 54.229 53.050 0.092 0.000 0.852 12 N CB -0.408 38.125 38.487 0.077 0.000 0.998 12 N HN 0.123 nan 8.380 nan 0.000 0.424 13 V N 0.235 120.215 119.914 0.110 0.000 2.719 13 V HA -0.042 4.077 4.120 -0.001 0.000 0.252 13 V C 1.746 177.830 176.094 -0.016 0.000 1.065 13 V CA 0.824 63.148 62.300 0.041 0.000 1.086 13 V CB -0.351 31.558 31.823 0.143 0.000 0.700 13 V HN 0.447 nan 8.190 nan 0.000 0.467 14 W N 0.859 122.118 121.300 -0.067 0.000 2.425 14 W HA -0.064 4.596 4.660 -0.000 0.000 0.277 14 W C 1.928 178.365 176.519 -0.136 0.000 1.231 14 W CA 1.084 58.367 57.345 -0.102 0.000 1.248 14 W CB -0.349 29.085 29.460 -0.044 0.000 1.117 14 W HN 0.441 nan 8.180 nan 0.000 0.568 15 G N 1.025 109.796 108.800 -0.048 0.000 2.450 15 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.220 15 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.220 15 G C 1.539 176.279 174.900 -0.267 0.000 1.130 15 G CA 0.783 45.813 45.100 -0.116 0.000 0.760 15 G HN 0.038 nan 8.290 nan 0.000 0.557 16 K N 0.346 120.519 120.400 -0.379 0.000 2.103 16 K HA 0.072 4.391 4.320 -0.001 0.000 0.204 16 K C 2.609 178.831 176.600 -0.631 0.000 1.052 16 K CA 0.448 56.438 56.287 -0.496 0.000 0.945 16 K CB -0.928 31.057 32.500 -0.859 0.000 0.722 16 K HN 0.294 nan 8.250 nan 0.000 0.443 17 V N 1.713 121.054 119.914 -0.956 0.000 2.358 17 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 17 V C 1.955 177.543 176.094 -0.843 0.000 1.047 17 V CA 1.640 63.117 62.300 -1.373 0.000 1.035 17 V CB -0.458 30.252 31.823 -1.854 0.000 0.658 17 V HN 0.370 nan 8.190 nan 0.000 0.452 18 E N 0.531 120.328 120.200 -0.670 0.000 2.265 18 E HA -0.151 4.199 4.350 -0.001 0.000 0.196 18 E C 2.114 178.592 176.600 -0.203 0.000 0.996 18 E CA 1.081 57.288 56.400 -0.322 0.000 0.832 18 E CB -0.280 29.325 29.700 -0.158 0.000 0.756 18 E HN 0.612 nan 8.360 nan 0.000 0.491 19 A N 1.191 123.887 122.820 -0.206 0.000 2.209 19 A HA -0.099 4.221 4.320 -0.001 0.000 0.212 19 A C 0.794 178.342 177.584 -0.059 0.000 1.158 19 A CA 0.960 52.934 52.037 -0.105 0.000 0.742 19 A CB 0.288 19.237 19.000 -0.085 0.000 0.790 19 A HN 0.137 nan 8.150 nan 0.000 0.472 20 D N -1.770 118.586 120.400 -0.072 0.000 3.595 20 D HA 0.158 4.797 4.640 -0.001 0.000 0.253 20 D C 0.614 176.937 176.300 0.038 0.000 1.395 20 D CA -0.121 53.896 54.000 0.028 0.000 0.820 20 D CB -0.298 40.579 40.800 0.129 0.000 1.431 20 D HN -0.137 nan 8.370 nan 0.000 0.690 21 V N 1.070 120.944 119.914 -0.067 0.000 2.255 21 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 21 V C 2.672 178.763 176.094 -0.006 0.000 1.051 21 V CA 2.374 64.620 62.300 -0.089 0.000 1.018 21 V CB -0.775 31.007 31.823 -0.068 0.000 0.641 21 V HN 0.536 nan 8.190 nan 0.000 0.445 22 A N 0.432 123.254 122.820 0.003 0.000 1.933 22 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 22 A C 2.409 179.992 177.584 -0.002 0.000 1.175 22 A CA 1.912 53.950 52.037 0.003 0.000 0.628 22 A CB -1.198 17.804 19.000 0.004 0.000 0.814 22 A HN 0.542 nan 8.150 nan 0.000 0.444 23 G N -1.178 107.625 108.800 0.004 0.000 2.418 23 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 23 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 23 G C 1.379 176.228 174.900 -0.084 0.000 1.158 23 G CA 1.290 46.361 45.100 -0.048 0.000 0.771 23 G HN 0.670 nan 8.290 nan 0.000 0.545 24 H N 0.199 119.203 119.070 -0.111 0.000 2.353 24 H HA 0.032 4.588 4.556 -0.001 0.000 0.300 24 H C 2.814 178.072 175.328 -0.117 0.000 1.090 24 H CA 1.347 57.318 56.048 -0.130 0.000 1.327 24 H CB -0.386 29.268 29.762 -0.181 0.000 1.383 24 H HN 0.352 nan 8.280 nan 0.000 0.508 25 G N -0.062 108.752 108.800 0.023 0.000 2.418 25 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 25 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 25 G C 1.578 176.436 174.900 -0.071 0.000 1.158 25 G CA 0.778 45.864 45.100 -0.023 0.000 0.771 25 G HN 0.438 nan 8.290 nan 0.000 0.545 26 Q N 0.226 119.982 119.800 -0.073 0.000 2.030 26 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 26 Q C 2.423 178.339 176.000 -0.139 0.000 0.986 26 Q CA 1.927 57.666 55.803 -0.107 0.000 0.843 26 Q CB -0.215 28.468 28.738 -0.092 0.000 0.904 26 Q HN 0.647 nan 8.270 nan 0.000 0.420 27 E N -0.430 119.690 120.200 -0.133 0.000 2.077 27 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 27 E C 2.153 178.667 176.600 -0.144 0.000 0.989 27 E CA 1.447 57.759 56.400 -0.146 0.000 0.800 27 E CB -0.035 29.562 29.700 -0.173 0.000 0.746 27 E HN 0.219 nan 8.360 nan 0.000 0.452 28 V N 1.757 121.598 119.914 -0.123 0.000 2.252 28 V HA -0.292 3.827 4.120 -0.001 0.000 0.249 28 V C 2.372 178.340 176.094 -0.211 0.000 1.056 28 V CA 1.691 63.921 62.300 -0.116 0.000 1.022 28 V CB -0.501 31.286 31.823 -0.059 0.000 0.641 28 V HN 0.284 nan 8.190 nan 0.000 0.445 29 L N -0.936 120.109 121.223 -0.297 0.000 2.083 29 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 29 L C 2.364 178.811 176.870 -0.704 0.000 1.083 29 L CA 1.549 56.011 54.840 -0.631 0.000 0.752 29 L CB -0.457 41.263 42.059 -0.566 0.000 0.899 29 L HN 0.296 nan 8.230 nan 0.000 0.433 30 I N -0.790 119.569 120.570 -0.353 0.000 2.226 30 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 30 I C 2.746 178.772 176.117 -0.152 0.000 1.100 30 I CA 0.897 62.080 61.300 -0.196 0.000 1.374 30 I CB -0.313 37.608 38.000 -0.132 0.000 1.057 30 I HN 0.253 nan 8.210 nan 0.000 0.413 31 R N 0.366 120.773 120.500 -0.155 0.000 2.096 31 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 31 R C 2.187 178.437 176.300 -0.084 0.000 1.127 31 R CA 1.180 57.218 56.100 -0.103 0.000 0.968 31 R CB -1.098 29.156 30.300 -0.077 0.000 0.861 31 R HN 0.292 nan 8.270 nan 0.000 0.440 32 L N 0.227 121.365 121.223 -0.141 0.000 1.994 32 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 32 L C 1.975 178.868 176.870 0.037 0.000 1.071 32 L CA 1.798 56.596 54.840 -0.071 0.000 0.745 32 L CB -0.620 41.306 42.059 -0.222 0.000 0.892 32 L HN -0.052 nan 8.230 nan 0.000 0.431 33 F N -0.057 119.876 119.950 -0.030 0.000 2.206 33 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 33 F C 2.351 178.104 175.800 -0.079 0.000 1.090 33 F CA 0.826 58.795 58.000 -0.051 0.000 1.323 33 F CB -1.002 37.943 39.000 -0.092 0.000 1.028 33 F HN 0.082 nan 8.300 nan 0.000 0.492 34 K N -0.007 120.442 120.400 0.080 0.000 2.116 34 K HA 0.069 4.389 4.320 -0.001 0.000 0.203 34 K C 2.404 178.943 176.600 -0.101 0.000 1.052 34 K CA 1.046 57.324 56.287 -0.015 0.000 0.952 34 K CB -1.106 31.373 32.500 -0.035 0.000 0.729 34 K HN 0.330 nan 8.250 nan 0.000 0.446 35 G N 0.844 109.550 108.800 -0.156 0.000 2.394 35 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.215 35 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.215 35 G C 0.535 174.989 174.900 -0.743 0.000 1.165 35 G CA 0.426 45.282 45.100 -0.406 0.000 0.784 35 G HN 0.318 nan 8.290 nan 0.000 0.535 36 H N -0.093 118.861 119.070 -0.193 0.000 2.569 36 H HA 0.220 4.776 4.556 -0.000 0.000 0.247 36 H C -2.004 173.276 175.328 -0.080 0.000 1.346 36 H CA -1.421 54.470 56.048 -0.262 0.000 1.502 36 H CB 1.942 31.338 29.762 -0.610 0.000 1.512 36 H HN 0.120 nan 8.280 nan 0.000 0.502 37 P HA -0.226 nan 4.420 nan 0.000 0.217 37 P C 1.814 179.145 177.300 0.051 0.000 1.148 37 P CA 1.250 64.367 63.100 0.028 0.000 0.828 37 P CB 0.420 32.116 31.700 -0.006 0.000 0.783 38 E N -0.119 120.127 120.200 0.078 0.000 2.204 38 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 38 E C 1.454 178.122 176.600 0.113 0.000 0.990 38 E CA 2.052 58.526 56.400 0.122 0.000 0.821 38 E CB -1.756 28.071 29.700 0.211 0.000 0.750 38 E HN 0.325 nan 8.360 nan 0.000 0.477 39 T N -0.155 114.414 114.554 0.025 0.000 2.833 39 T HA -0.124 4.226 4.350 -0.001 0.000 0.269 39 T C 1.969 176.848 174.700 0.298 0.000 1.054 39 T CA 1.019 63.140 62.100 0.035 0.000 1.135 39 T CB -0.437 68.480 68.868 0.082 0.000 0.869 39 T HN 0.128 nan 8.240 nan 0.000 0.466 40 L N 1.720 123.007 121.223 0.107 0.000 2.191 40 L HA 0.034 4.374 4.340 -0.001 0.000 0.212 40 L C 2.273 179.160 176.870 0.028 0.000 1.103 40 L CA 1.563 56.264 54.840 -0.232 0.000 0.769 40 L CB -0.775 41.001 42.059 -0.472 0.000 0.908 40 L HN 0.325 nan 8.230 nan 0.000 0.438 41 E N -0.903 119.345 120.200 0.081 0.000 2.338 41 E HA -0.167 4.182 4.350 -0.001 0.000 0.197 41 E C 1.584 178.234 176.600 0.083 0.000 1.007 41 E CA 0.501 56.950 56.400 0.082 0.000 0.849 41 E CB -0.004 29.750 29.700 0.091 0.000 0.774 41 E HN 0.349 nan 8.360 nan 0.000 0.506 42 K N 0.128 120.591 120.400 0.104 0.000 2.432 42 K HA 0.016 4.336 4.320 -0.001 0.000 0.196 42 K C -0.169 176.240 176.600 -0.319 0.000 1.038 42 K CA 0.448 56.682 56.287 -0.087 0.000 0.986 42 K CB 0.147 32.555 32.500 -0.154 0.000 0.782 42 K HN 0.085 nan 8.250 nan 0.000 0.485 43 F N 1.457 121.373 119.950 -0.056 0.000 2.311 43 F HA 0.176 4.702 4.527 -0.000 0.000 0.371 43 F C 0.957 176.638 175.800 -0.197 0.000 1.083 43 F CA -0.818 57.069 58.000 -0.189 0.000 1.113 43 F CB 1.144 40.012 39.000 -0.220 0.000 1.349 43 F HN -0.158 nan 8.300 nan 0.000 0.470 44 D N 1.643 122.007 120.400 -0.060 0.000 2.218 44 D HA -0.129 4.511 4.640 -0.001 0.000 0.204 44 D C 1.847 178.124 176.300 -0.039 0.000 0.976 44 D CA 1.174 55.152 54.000 -0.037 0.000 0.853 44 D CB 0.167 40.940 40.800 -0.044 0.000 0.939 44 D HN 0.498 nan 8.370 nan 0.000 0.481 45 K N -0.275 120.026 120.400 -0.166 0.000 2.283 45 K HA -0.048 4.271 4.320 -0.001 0.000 0.202 45 K C 0.609 177.245 176.600 0.060 0.000 1.048 45 K CA 0.565 56.752 56.287 -0.166 0.000 0.948 45 K CB 0.098 32.325 32.500 -0.454 0.000 0.742 45 K HN 0.120 nan 8.250 nan 0.000 0.458 46 F N 0.765 120.768 119.950 0.089 0.000 2.684 46 F HA 0.196 4.722 4.527 -0.001 0.000 0.298 46 F C 0.980 176.590 175.800 -0.317 0.000 1.120 46 F CA -0.377 57.522 58.000 -0.169 0.000 1.332 46 F CB 0.213 39.032 39.000 -0.302 0.000 0.986 46 F HN -0.207 nan 8.300 nan 0.000 0.524 47 K N 0.126 120.568 120.400 0.071 0.000 2.439 47 K HA -0.083 4.237 4.320 -0.001 0.000 0.197 47 K C 1.265 177.860 176.600 -0.009 0.000 1.041 47 K CA 0.940 57.241 56.287 0.022 0.000 0.970 47 K CB -0.286 32.263 32.500 0.082 0.000 0.773 47 K HN 0.492 nan 8.250 nan 0.000 0.479 48 H N -0.400 118.691 119.070 0.034 0.000 2.586 48 H HA 0.197 4.753 4.556 -0.001 0.000 0.273 48 H C 0.364 175.700 175.328 0.012 0.000 0.997 48 H CA -0.381 55.680 56.048 0.021 0.000 1.177 48 H CB -0.291 29.489 29.762 0.029 0.000 1.471 48 H HN -0.025 nan 8.280 nan 0.000 0.538 49 L N 2.662 123.548 121.223 -0.561 0.000 2.342 49 L HA 0.142 4.482 4.340 -0.001 0.000 0.285 49 L C 0.544 177.314 176.870 -0.167 0.000 1.095 49 L CA -0.226 54.423 54.840 -0.319 0.000 0.843 49 L CB 0.719 42.547 42.059 -0.385 0.000 1.201 49 L HN -0.016 nan 8.230 nan 0.000 0.445 50 K N 1.501 121.850 120.400 -0.085 0.000 2.372 50 K HA 0.205 4.524 4.320 -0.001 0.000 0.200 50 K C 0.193 176.766 176.600 -0.045 0.000 1.022 50 K CA 0.064 56.319 56.287 -0.053 0.000 1.125 50 K CB 0.552 33.039 32.500 -0.021 0.000 0.855 50 K HN 0.665 nan 8.250 nan 0.000 0.524 51 S N -1.661 114.008 115.700 -0.051 0.000 2.595 51 S HA 0.176 4.646 4.470 -0.001 0.000 0.270 51 S C 0.698 175.270 174.600 -0.046 0.000 1.145 51 S CA -0.810 57.365 58.200 -0.041 0.000 0.825 51 S CB 1.790 64.972 63.200 -0.030 0.000 1.107 51 S HN 0.048 nan 8.310 nan 0.000 0.461 52 E N 0.643 120.819 120.200 -0.041 0.000 2.118 52 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 52 E C 0.850 177.422 176.600 -0.046 0.000 0.992 52 E CA 1.978 58.352 56.400 -0.044 0.000 0.804 52 E CB -0.223 29.451 29.700 -0.043 0.000 0.741 52 E HN 0.650 nan 8.360 nan 0.000 0.458 53 D N 0.517 120.894 120.400 -0.038 0.000 2.117 53 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 53 D C 1.768 178.048 176.300 -0.032 0.000 0.987 53 D CA 1.207 55.187 54.000 -0.033 0.000 0.829 53 D CB -0.131 40.654 40.800 -0.025 0.000 0.961 53 D HN 0.419 nan 8.370 nan 0.000 0.460 54 E N 0.302 120.483 120.200 -0.032 0.000 2.051 54 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 54 E C 2.300 178.868 176.600 -0.054 0.000 0.991 54 E CA 0.687 57.071 56.400 -0.026 0.000 0.799 54 E CB -0.113 29.573 29.700 -0.023 0.000 0.748 54 E HN 0.261 nan 8.360 nan 0.000 0.449 55 M N 0.749 120.300 119.600 -0.082 0.000 2.108 55 M HA -0.198 4.282 4.480 -0.001 0.000 0.261 55 M C 2.136 178.376 176.300 -0.100 0.000 1.066 55 M CA 1.525 56.756 55.300 -0.115 0.000 1.107 55 M CB -0.178 32.368 32.600 -0.090 0.000 1.356 55 M HN -0.048 nan 8.290 nan 0.000 0.406 56 K N 0.020 120.377 120.400 -0.073 0.000 2.147 56 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 56 K C 1.912 178.484 176.600 -0.048 0.000 1.049 56 K CA 1.328 57.576 56.287 -0.064 0.000 0.936 56 K CB -0.155 32.311 32.500 -0.056 0.000 0.722 56 K HN 0.311 nan 8.250 nan 0.000 0.446 57 A N 0.846 123.645 122.820 -0.034 0.000 2.123 57 A HA 0.001 4.321 4.320 -0.001 0.000 0.214 57 A C 1.102 178.684 177.584 -0.002 0.000 1.152 57 A CA 0.103 52.131 52.037 -0.014 0.000 0.728 57 A CB 0.070 19.069 19.000 -0.002 0.000 0.814 57 A HN 0.165 nan 8.150 nan 0.000 0.464 58 S N 0.811 116.503 115.700 -0.013 0.000 2.498 58 S HA 0.077 4.547 4.470 -0.001 0.000 0.281 58 S C 1.130 175.743 174.600 0.021 0.000 1.265 58 S CA 0.256 58.466 58.200 0.018 0.000 1.071 58 S CB 0.249 63.435 63.200 -0.023 0.000 0.894 58 S HN 0.603 nan 8.310 nan 0.000 0.491 59 E N 3.340 123.574 120.200 0.058 0.000 2.158 59 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 59 E C 0.581 177.242 176.600 0.101 0.000 0.982 59 E CA 0.810 57.245 56.400 0.059 0.000 0.823 59 E CB -0.195 29.538 29.700 0.055 0.000 0.766 59 E HN 0.590 nan 8.360 nan 0.000 0.468 60 D N 1.323 121.823 120.400 0.167 0.000 2.178 60 D HA -0.100 4.539 4.640 -0.001 0.000 0.202 60 D C 1.982 178.478 176.300 0.327 0.000 0.974 60 D CA 0.490 54.656 54.000 0.277 0.000 0.841 60 D CB -0.110 40.913 40.800 0.371 0.000 0.953 60 D HN 0.164 nan 8.370 nan 0.000 0.478 61 L N 0.595 121.860 121.223 0.070 0.000 2.056 61 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 61 L C 2.203 179.061 176.870 -0.021 0.000 1.078 61 L CA 1.428 56.120 54.840 -0.246 0.000 0.749 61 L CB -0.037 41.675 42.059 -0.579 0.000 0.901 61 L HN -0.109 nan 8.230 nan 0.000 0.433 62 K N -0.136 120.261 120.400 -0.005 0.000 2.097 62 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 62 K C 2.082 178.713 176.600 0.051 0.000 1.050 62 K CA 1.408 57.697 56.287 0.003 0.000 0.938 62 K CB 0.044 32.540 32.500 -0.006 0.000 0.718 62 K HN 0.284 nan 8.250 nan 0.000 0.442 63 K N -0.774 119.686 120.400 0.101 0.000 2.097 63 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 63 K C 2.170 178.861 176.600 0.152 0.000 1.050 63 K CA 1.600 57.958 56.287 0.118 0.000 0.938 63 K CB -0.290 32.292 32.500 0.136 0.000 0.718 63 K HN 0.282 nan 8.250 nan 0.000 0.442 64 H N 0.394 119.557 119.070 0.155 0.000 2.357 64 H HA -0.039 4.516 4.556 -0.001 0.000 0.301 64 H C 2.036 177.438 175.328 0.125 0.000 1.082 64 H CA 1.850 58.013 56.048 0.192 0.000 1.342 64 H CB -0.436 29.532 29.762 0.344 0.000 1.389 64 H HN 0.242 nan 8.280 nan 0.000 0.511 65 G N 0.248 109.064 108.800 0.026 0.000 2.440 65 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.218 65 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.218 65 G C 1.758 176.625 174.900 -0.055 0.000 1.154 65 G CA 0.771 45.840 45.100 -0.053 0.000 0.767 65 G HN 0.533 nan 8.290 nan 0.000 0.552 66 N N 0.127 118.814 118.700 -0.021 0.000 2.084 66 N HA -0.136 4.604 4.740 -0.001 0.000 0.190 66 N C 2.172 177.675 175.510 -0.012 0.000 1.030 66 N CA 1.853 54.900 53.050 -0.005 0.000 0.849 66 N CB -0.218 38.279 38.487 0.017 0.000 1.012 66 N HN 0.233 nan 8.380 nan 0.000 0.423 67 T N 0.887 115.417 114.554 -0.039 0.000 2.684 67 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 67 T C 2.079 176.741 174.700 -0.063 0.000 1.036 67 T CA 1.166 63.242 62.100 -0.040 0.000 1.148 67 T CB -0.322 68.524 68.868 -0.036 0.000 0.863 67 T HN 0.031 nan 8.240 nan 0.000 0.436 68 V N 1.537 121.359 119.914 -0.153 0.000 2.233 68 V HA -0.128 3.991 4.120 -0.001 0.000 0.247 68 V C 2.514 178.603 176.094 -0.008 0.000 1.050 68 V CA 1.622 63.867 62.300 -0.092 0.000 1.010 68 V CB -0.637 31.117 31.823 -0.114 0.000 0.637 68 V HN 0.444 nan 8.190 nan 0.000 0.444 69 L N -0.606 120.636 121.223 0.030 0.000 2.141 69 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 69 L C 2.591 179.583 176.870 0.204 0.000 1.094 69 L CA 1.647 56.583 54.840 0.160 0.000 0.763 69 L CB -1.013 41.131 42.059 0.142 0.000 0.908 69 L HN 0.379 nan 8.230 nan 0.000 0.437 70 T N 0.203 114.821 114.554 0.106 0.000 2.746 70 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 70 T C 2.047 176.785 174.700 0.063 0.000 1.039 70 T CA 1.432 63.593 62.100 0.102 0.000 1.142 70 T CB -0.155 68.749 68.868 0.060 0.000 0.866 70 T HN 0.455 nan 8.240 nan 0.000 0.444 71 A N 1.195 124.031 122.820 0.027 0.000 1.877 71 A HA 0.002 4.322 4.320 -0.001 0.000 0.216 71 A C 2.233 179.766 177.584 -0.085 0.000 1.186 71 A CA 1.263 53.295 52.037 -0.008 0.000 0.620 71 A CB -0.813 18.193 19.000 0.010 0.000 0.822 71 A HN 0.407 nan 8.150 nan 0.000 0.443 72 L N 0.229 121.371 121.223 -0.135 0.000 2.083 72 L HA -0.007 4.333 4.340 -0.001 0.000 0.209 72 L C 2.370 178.958 176.870 -0.470 0.000 1.083 72 L CA 2.197 56.833 54.840 -0.339 0.000 0.752 72 L CB -1.089 40.761 42.059 -0.348 0.000 0.899 72 L HN 0.309 nan 8.230 nan 0.000 0.433 73 G N -0.895 107.704 108.800 -0.335 0.000 2.446 73 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 73 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 73 G C 1.550 176.270 174.900 -0.300 0.000 1.168 73 G CA 0.664 45.487 45.100 -0.461 0.000 0.771 73 G HN 0.591 nan 8.290 nan 0.000 0.551 74 G N 1.014 109.733 108.800 -0.135 0.000 2.476 74 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 74 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 74 G C 1.796 176.626 174.900 -0.116 0.000 1.164 74 G CA 0.968 46.016 45.100 -0.086 0.000 0.768 74 G HN 0.459 nan 8.290 nan 0.000 0.560 75 I N 0.348 120.828 120.570 -0.150 0.000 2.179 75 I HA -0.125 4.045 4.170 -0.001 0.000 0.242 75 I C 2.732 178.771 176.117 -0.129 0.000 1.088 75 I CA 0.704 61.933 61.300 -0.119 0.000 1.357 75 I CB -0.256 37.647 38.000 -0.163 0.000 1.051 75 I HN 0.125 nan 8.210 nan 0.000 0.409 76 L N 0.435 121.491 121.223 -0.278 0.000 2.079 76 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 76 L C 2.399 179.115 176.870 -0.257 0.000 1.081 76 L CA 1.466 56.163 54.840 -0.238 0.000 0.752 76 L CB -0.618 41.167 42.059 -0.456 0.000 0.896 76 L HN 0.189 nan 8.230 nan 0.000 0.433 77 K N -0.207 120.043 120.400 -0.250 0.000 2.362 77 K HA -0.107 4.213 4.320 -0.001 0.000 0.200 77 K C 1.671 178.137 176.600 -0.223 0.000 1.046 77 K CA 0.623 56.794 56.287 -0.193 0.000 0.952 77 K CB 0.109 32.539 32.500 -0.117 0.000 0.753 77 K HN 0.088 nan 8.250 nan 0.000 0.466 78 K N 1.135 121.400 120.400 -0.225 0.000 2.444 78 K HA 0.051 4.371 4.320 -0.001 0.000 0.193 78 K C 0.323 176.667 176.600 -0.427 0.000 1.024 78 K CA 0.324 56.486 56.287 -0.209 0.000 1.077 78 K CB 0.149 32.608 32.500 -0.067 0.000 0.833 78 K HN 0.163 nan 8.250 nan 0.000 0.517 79 K N -1.360 118.561 120.400 -0.799 0.000 1.824 79 K HA -0.278 4.041 4.320 -0.001 0.000 0.120 79 K C 1.421 177.359 176.600 -1.105 0.000 1.268 79 K CA 1.457 56.631 56.287 -1.855 0.000 0.420 79 K CB -1.776 29.640 32.500 -1.807 0.000 0.586 79 K HN 0.316 nan 8.250 nan 0.000 0.907 80 G N 0.785 109.091 108.800 -0.824 0.000 2.586 80 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.215 80 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.215 80 G C 0.209 174.582 174.900 -0.879 0.000 1.128 80 G CA 1.355 46.092 45.100 -0.605 0.000 0.774 80 G HN 0.521 nan 8.290 nan 0.000 0.543 81 H N -1.295 117.534 119.070 -0.402 0.000 2.511 81 H HA 0.242 4.797 4.556 -0.001 0.000 0.228 81 H C 0.375 175.613 175.328 -0.150 0.000 1.424 81 H CA -0.559 55.337 56.048 -0.253 0.000 1.321 81 H CB 0.027 29.687 29.762 -0.170 0.000 1.720 81 H HN 0.613 nan 8.280 nan 0.000 0.512 82 H N -0.397 118.677 119.070 0.008 0.000 2.528 82 H HA 0.084 4.639 4.556 -0.001 0.000 0.282 82 H C 1.377 176.720 175.328 0.025 0.000 1.097 82 H CA 0.038 56.086 56.048 0.001 0.000 1.121 82 H CB 0.689 30.444 29.762 -0.012 0.000 1.590 82 H HN 0.409 nan 8.280 nan 0.000 0.553 83 E N 2.678 123.018 120.200 0.234 0.000 2.070 83 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 83 E C 2.254 178.923 176.600 0.114 0.000 1.004 83 E CA 2.061 58.567 56.400 0.177 0.000 0.805 83 E CB -0.334 29.435 29.700 0.115 0.000 0.744 83 E HN 0.449 nan 8.360 nan 0.000 0.451 84 A N 0.092 122.965 122.820 0.089 0.000 1.972 84 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 84 A C 2.017 179.637 177.584 0.060 0.000 1.169 84 A CA 1.737 53.811 52.037 0.062 0.000 0.635 84 A CB -0.526 18.501 19.000 0.045 0.000 0.810 84 A HN 0.333 nan 8.150 nan 0.000 0.446 85 E N -0.681 119.559 120.200 0.067 0.000 2.122 85 E HA 0.038 4.388 4.350 -0.001 0.000 0.190 85 E C 1.871 178.497 176.600 0.042 0.000 0.977 85 E CA 0.589 57.018 56.400 0.049 0.000 0.820 85 E CB -0.213 29.510 29.700 0.037 0.000 0.770 85 E HN 0.573 nan 8.360 nan 0.000 0.462 86 L N 0.284 121.528 121.223 0.035 0.000 2.072 86 L HA -0.138 4.202 4.340 -0.001 0.000 0.205 86 L C 2.006 178.896 176.870 0.033 0.000 1.079 86 L CA 1.250 56.089 54.840 -0.002 0.000 0.752 86 L CB -0.346 41.655 42.059 -0.097 0.000 0.906 86 L HN 0.143 nan 8.230 nan 0.000 0.436 87 T N 0.866 115.453 114.554 0.055 0.000 2.597 87 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 87 T C -0.649 174.098 174.700 0.079 0.000 1.053 87 T CA 2.215 64.355 62.100 0.067 0.000 1.165 87 T CB -1.379 67.528 68.868 0.064 0.000 0.863 87 T HN 0.341 nan 8.240 nan 0.000 0.427 88 P HA -0.025 nan 4.420 nan 0.000 0.218 88 P C 1.666 179.045 177.300 0.133 0.000 1.148 88 P CA 0.788 63.942 63.100 0.091 0.000 0.822 88 P CB -0.191 31.559 31.700 0.083 0.000 0.784 89 L N -0.294 121.007 121.223 0.131 0.000 2.056 89 L HA -0.018 4.321 4.340 -0.001 0.000 0.207 89 L C 2.491 179.494 176.870 0.223 0.000 1.078 89 L CA 1.833 56.777 54.840 0.172 0.000 0.749 89 L CB -1.393 40.705 42.059 0.065 0.000 0.901 89 L HN -0.113 nan 8.230 nan 0.000 0.433 90 A N -1.166 121.747 122.820 0.155 0.000 1.902 90 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 90 A C 2.157 179.869 177.584 0.213 0.000 1.181 90 A CA 1.807 53.996 52.037 0.253 0.000 0.623 90 A CB -0.558 18.555 19.000 0.188 0.000 0.818 90 A HN 0.616 nan 8.150 nan 0.000 0.443 91 Q N 0.045 119.927 119.800 0.136 0.000 2.030 91 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 91 Q C 2.536 178.532 176.000 -0.007 0.000 0.986 91 Q CA 2.277 58.119 55.803 0.064 0.000 0.843 91 Q CB -0.361 28.412 28.738 0.059 0.000 0.904 91 Q HN 0.844 nan 8.270 nan 0.000 0.420 92 S N -0.251 115.479 115.700 0.050 0.000 2.402 92 S HA -0.168 4.302 4.470 -0.001 0.000 0.229 92 S C 1.560 176.010 174.600 -0.250 0.000 1.021 92 S CA 1.222 59.353 58.200 -0.115 0.000 0.974 92 S CB -0.321 62.881 63.200 0.003 0.000 0.800 92 S HN 0.392 nan 8.310 nan 0.000 0.484 93 H N 1.530 120.602 119.070 0.003 0.000 2.436 93 H HA 0.436 4.992 4.556 -0.001 0.000 0.294 93 H C 2.429 177.607 175.328 -0.251 0.000 1.048 93 H CA 1.078 57.170 56.048 0.074 0.000 1.353 93 H CB -0.484 29.441 29.762 0.270 0.000 1.414 93 H HN 0.577 nan 8.280 nan 0.000 0.536 94 A N -0.021 122.538 122.820 -0.434 0.000 1.930 94 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 94 A C 2.356 179.303 177.584 -1.062 0.000 1.176 94 A CA 1.841 53.187 52.037 -1.152 0.000 0.632 94 A CB -0.658 17.557 19.000 -1.308 0.000 0.819 94 A HN 0.561 nan 8.150 nan 0.000 0.445 95 T N -2.067 112.113 114.554 -0.624 0.000 3.065 95 T HA 0.020 4.370 4.350 -0.001 0.000 0.234 95 T C 1.933 176.417 174.700 -0.360 0.000 1.017 95 T CA 1.266 63.107 62.100 -0.432 0.000 1.292 95 T CB -0.456 68.293 68.868 -0.199 0.000 1.005 95 T HN 0.305 nan 8.240 nan 0.000 0.423 96 K N 0.323 120.485 120.400 -0.397 0.000 2.026 96 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 96 K C 2.377 178.744 176.600 -0.387 0.000 1.048 96 K CA 1.603 57.644 56.287 -0.409 0.000 0.929 96 K CB -0.254 31.942 32.500 -0.506 0.000 0.713 96 K HN 0.556 nan 8.250 nan 0.000 0.439 97 H N 0.406 119.311 119.070 -0.275 0.000 2.544 97 H HA 0.152 4.708 4.556 -0.000 0.000 0.269 97 H C -0.006 175.176 175.328 -0.244 0.000 0.970 97 H CA 0.619 56.489 56.048 -0.297 0.000 1.219 97 H CB 0.214 29.715 29.762 -0.436 0.000 1.421 97 H HN 0.161 nan 8.280 nan 0.000 0.555 98 K N 0.785 121.073 120.400 -0.186 0.000 3.244 98 K HA -0.120 4.199 4.320 -0.001 0.000 0.270 98 K C -0.887 175.644 176.600 -0.115 0.000 1.016 98 K CA 0.093 56.261 56.287 -0.198 0.000 0.754 98 K CB -1.126 31.281 32.500 -0.154 0.000 1.326 98 K HN 0.144 nan 8.250 nan 0.000 0.465 99 I N 1.888 122.432 120.570 -0.043 0.000 2.307 99 I HA 0.210 4.380 4.170 -0.001 0.000 0.289 99 I C -1.475 174.693 176.117 0.086 0.000 1.021 99 I CA -2.759 58.594 61.300 0.089 0.000 1.224 99 I CB 0.139 38.325 38.000 0.311 0.000 1.376 99 I HN 0.013 nan 8.210 nan 0.000 0.470 100 P HA 0.125 nan 4.420 nan 0.000 0.272 100 P C 1.198 178.485 177.300 -0.022 0.000 1.230 100 P CA -0.257 62.783 63.100 -0.099 0.000 0.788 100 P CB 1.572 33.056 31.700 -0.361 0.000 0.949 101 V N 2.006 121.908 119.914 -0.020 0.000 2.392 101 V HA -0.252 3.868 4.120 -0.001 0.000 0.249 101 V C 2.627 178.638 176.094 -0.139 0.000 1.059 101 V CA 2.072 64.298 62.300 -0.123 0.000 1.051 101 V CB -1.077 30.652 31.823 -0.156 0.000 0.658 101 V HN 0.750 nan 8.190 nan 0.000 0.455 102 K N -0.715 119.575 120.400 -0.184 0.000 2.113 102 K HA -0.234 4.086 4.320 -0.001 0.000 0.208 102 K C 2.111 178.432 176.600 -0.464 0.000 1.047 102 K CA 1.921 58.012 56.287 -0.326 0.000 0.928 102 K CB -0.255 32.065 32.500 -0.301 0.000 0.716 102 K HN 0.477 nan 8.250 nan 0.000 0.446 103 Y N 1.175 121.248 120.300 -0.378 0.000 2.395 103 Y HA -0.018 4.531 4.550 -0.000 0.000 0.293 103 Y C 2.127 177.994 175.900 -0.055 0.000 1.123 103 Y CA 0.316 58.294 58.100 -0.203 0.000 1.227 103 Y CB -0.401 38.099 38.460 0.068 0.000 1.012 103 Y HN -0.003 nan 8.280 nan 0.000 0.552 104 L N -0.523 120.761 121.223 0.103 0.000 2.093 104 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 104 L C 2.085 178.998 176.870 0.072 0.000 1.085 104 L CA 1.368 56.273 54.840 0.109 0.000 0.755 104 L CB -0.500 41.573 42.059 0.023 0.000 0.904 104 L HN 0.162 nan 8.230 nan 0.000 0.435 105 E N -0.167 120.003 120.200 -0.050 0.000 2.106 105 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 105 E C 2.132 178.785 176.600 0.088 0.000 0.984 105 E CA 1.094 57.477 56.400 -0.028 0.000 0.806 105 E CB -0.067 29.556 29.700 -0.128 0.000 0.750 105 E HN 0.317 nan 8.360 nan 0.000 0.458 106 F N 0.576 120.504 119.950 -0.037 0.000 2.146 106 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 106 F C 2.223 178.013 175.800 -0.017 0.000 1.096 106 F CA 0.479 58.379 58.000 -0.167 0.000 1.275 106 F CB -0.613 38.125 39.000 -0.437 0.000 1.008 106 F HN 0.023 nan 8.300 nan 0.000 0.480 107 I N -1.020 119.684 120.570 0.223 0.000 2.439 107 I HA -0.231 3.939 4.170 -0.001 0.000 0.251 107 I C 2.216 178.413 176.117 0.133 0.000 1.139 107 I CA 0.748 62.143 61.300 0.158 0.000 1.438 107 I CB -0.178 37.919 38.000 0.161 0.000 1.085 107 I HN -0.015 nan 8.210 nan 0.000 0.427 108 S N 0.622 116.410 115.700 0.146 0.000 2.370 108 S HA -0.222 4.248 4.470 -0.001 0.000 0.226 108 S C 1.749 176.427 174.600 0.130 0.000 1.033 108 S CA 1.434 59.712 58.200 0.129 0.000 1.011 108 S CB -0.286 62.996 63.200 0.138 0.000 0.852 108 S HN 0.506 nan 8.310 nan 0.000 0.457 109 E N 1.062 121.352 120.200 0.150 0.000 2.058 109 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 109 E C 2.366 179.040 176.600 0.123 0.000 0.997 109 E CA 1.140 57.631 56.400 0.152 0.000 0.801 109 E CB -0.250 29.568 29.700 0.197 0.000 0.746 109 E HN 0.523 nan 8.360 nan 0.000 0.450 110 A N 0.974 123.860 122.820 0.110 0.000 1.969 110 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 110 A C 2.132 179.740 177.584 0.039 0.000 1.169 110 A CA 0.853 52.925 52.037 0.059 0.000 0.635 110 A CB -0.473 18.546 19.000 0.031 0.000 0.810 110 A HN 0.125 nan 8.150 nan 0.000 0.445 111 I N 0.083 120.689 120.570 0.061 0.000 2.179 111 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 111 I C 2.160 178.302 176.117 0.042 0.000 1.088 111 I CA 0.944 62.279 61.300 0.057 0.000 1.357 111 I CB -0.253 37.801 38.000 0.091 0.000 1.051 111 I HN 0.242 nan 8.210 nan 0.000 0.409 112 I N 0.494 121.121 120.570 0.094 0.000 2.179 112 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 112 I C 2.549 178.731 176.117 0.109 0.000 1.088 112 I CA 1.736 63.129 61.300 0.156 0.000 1.357 112 I CB -1.395 36.752 38.000 0.245 0.000 1.051 112 I HN 0.395 nan 8.210 nan 0.000 0.409 113 Q N 0.131 119.979 119.800 0.080 0.000 2.084 113 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 113 Q C 2.452 178.443 176.000 -0.015 0.000 0.978 113 Q CA 1.395 57.227 55.803 0.047 0.000 0.844 113 Q CB -0.147 28.609 28.738 0.031 0.000 0.898 113 Q HN 0.346 nan 8.270 nan 0.000 0.426 114 V N 0.997 120.882 119.914 -0.048 0.000 2.358 114 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 114 V C 2.148 178.155 176.094 -0.144 0.000 1.047 114 V CA 1.459 63.699 62.300 -0.101 0.000 1.035 114 V CB -0.462 31.310 31.823 -0.085 0.000 0.658 114 V HN 0.350 nan 8.190 nan 0.000 0.452 115 L N -0.310 120.800 121.223 -0.188 0.000 2.046 115 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 115 L C 2.638 179.317 176.870 -0.318 0.000 1.077 115 L CA 1.795 56.413 54.840 -0.369 0.000 0.747 115 L CB -0.568 40.874 42.059 -1.029 0.000 0.896 115 L HN 0.372 nan 8.230 nan 0.000 0.432 116 Q N -0.311 119.419 119.800 -0.116 0.000 2.079 116 Q HA -0.192 4.147 4.340 -0.001 0.000 0.200 116 Q C 2.380 178.398 176.000 0.030 0.000 0.974 116 Q CA 2.212 58.121 55.803 0.177 0.000 0.840 116 Q CB -0.243 28.649 28.738 0.257 0.000 0.898 116 Q HN 0.309 nan 8.270 nan 0.000 0.430 117 S N -0.749 114.916 115.700 -0.058 0.000 2.371 117 S HA -0.070 4.400 4.470 -0.001 0.000 0.224 117 S C 1.566 176.054 174.600 -0.186 0.000 1.029 117 S CA 1.225 59.366 58.200 -0.099 0.000 0.978 117 S CB -0.069 63.069 63.200 -0.103 0.000 0.833 117 S HN 0.451 nan 8.310 nan 0.000 0.466 118 K N -0.518 119.678 120.400 -0.339 0.000 2.314 118 K HA 0.101 4.421 4.320 -0.001 0.000 0.198 118 K C 0.127 176.256 176.600 -0.785 0.000 1.045 118 K CA 0.576 56.496 56.287 -0.611 0.000 0.988 118 K CB 0.106 32.076 32.500 -0.884 0.000 0.783 118 K HN 0.486 nan 8.250 nan 0.000 0.484 119 H N -0.447 118.608 119.070 -0.025 0.000 2.779 119 H HA 0.164 4.719 4.556 -0.001 0.000 0.230 119 H C -2.201 173.178 175.328 0.085 0.000 1.365 119 H CA -1.708 54.350 56.048 0.016 0.000 1.086 119 H CB 0.568 30.332 29.762 0.004 0.000 2.038 119 H HN 0.018 nan 8.280 nan 0.000 0.558 120 P HA -0.153 nan 4.420 nan 0.000 0.216 120 P C 1.913 179.296 177.300 0.138 0.000 1.153 120 P CA 1.614 64.791 63.100 0.129 0.000 0.858 120 P CB -0.055 31.682 31.700 0.062 0.000 0.789 121 G N -0.395 108.472 108.800 0.112 0.000 2.408 121 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 121 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 121 G C 1.334 176.300 174.900 0.110 0.000 1.150 121 G CA 0.670 45.825 45.100 0.092 0.000 0.776 121 G HN 0.221 nan 8.290 nan 0.000 0.542 122 D N -1.002 119.492 120.400 0.156 0.000 2.350 122 D HA 0.065 4.705 4.640 -0.001 0.000 0.213 122 D C -0.281 176.164 176.300 0.243 0.000 1.031 122 D CA -0.110 53.982 54.000 0.153 0.000 0.861 122 D CB 0.326 41.198 40.800 0.119 0.000 0.926 122 D HN 0.236 nan 8.370 nan 0.000 0.520 123 F N 1.549 121.542 119.950 0.071 0.000 2.389 123 F HA 0.430 4.956 4.527 -0.001 0.000 0.327 123 F C 0.669 176.495 175.800 0.044 0.000 1.204 123 F CA -0.889 57.149 58.000 0.064 0.000 1.209 123 F CB 0.293 39.350 39.000 0.095 0.000 1.460 123 F HN -0.274 nan 8.300 nan 0.000 0.537 124 G N 1.099 109.879 108.800 -0.034 0.000 2.508 124 G HA2 0.381 4.341 3.960 -0.001 0.000 0.278 124 G HA3 0.381 4.341 3.960 -0.001 0.000 0.278 124 G C 0.995 175.773 174.900 -0.203 0.000 1.389 124 G CA -0.071 44.974 45.100 -0.091 0.000 1.050 124 G HN 0.625 nan 8.290 nan 0.000 0.522 125 A N -0.541 122.198 122.820 -0.135 0.000 1.883 125 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 125 A C 2.031 179.521 177.584 -0.156 0.000 1.186 125 A CA 2.426 54.377 52.037 -0.143 0.000 0.624 125 A CB -0.626 18.322 19.000 -0.086 0.000 0.822 125 A HN 0.508 nan 8.150 nan 0.000 0.444 126 D N -0.227 120.106 120.400 -0.111 0.000 2.117 126 D HA 0.003 4.642 4.640 -0.001 0.000 0.198 126 D C 2.226 178.456 176.300 -0.116 0.000 0.982 126 D CA 1.528 55.472 54.000 -0.094 0.000 0.828 126 D CB -0.438 40.329 40.800 -0.055 0.000 0.967 126 D HN 0.423 nan 8.370 nan 0.000 0.464 127 A N 0.561 123.303 122.820 -0.130 0.000 1.930 127 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 127 A C 2.100 179.520 177.584 -0.273 0.000 1.175 127 A CA 1.161 53.140 52.037 -0.098 0.000 0.627 127 A CB -0.475 18.552 19.000 0.044 0.000 0.815 127 A HN 0.105 nan 8.150 nan 0.000 0.443 128 Q N -0.471 118.931 119.800 -0.663 0.000 2.096 128 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 128 Q C 2.174 178.020 176.000 -0.256 0.000 0.982 128 Q CA 1.827 57.179 55.803 -0.751 0.000 0.850 128 Q CB -0.550 27.796 28.738 -0.653 0.000 0.901 128 Q HN 0.638 nan 8.270 nan 0.000 0.422 129 G N 0.210 108.895 108.800 -0.191 0.000 2.418 129 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 129 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 129 G C 1.497 176.337 174.900 -0.100 0.000 1.158 129 G CA 1.117 46.147 45.100 -0.115 0.000 0.771 129 G HN 0.477 nan 8.290 nan 0.000 0.545 130 A N 0.293 123.049 122.820 -0.106 0.000 1.902 130 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 130 A C 2.325 179.849 177.584 -0.100 0.000 1.181 130 A CA 2.239 54.200 52.037 -0.127 0.000 0.623 130 A CB -0.371 18.567 19.000 -0.103 0.000 0.818 130 A HN 0.393 nan 8.150 nan 0.000 0.443 131 M N -0.188 119.422 119.600 0.016 0.000 2.159 131 M HA -0.072 4.408 4.480 -0.001 0.000 0.263 131 M C 2.238 178.578 176.300 0.065 0.000 1.063 131 M CA 2.070 57.435 55.300 0.108 0.000 1.110 131 M CB -0.608 32.197 32.600 0.341 0.000 1.374 131 M HN 0.369 nan 8.290 nan 0.000 0.411 132 S N -0.022 115.704 115.700 0.043 0.000 2.359 132 S HA -0.212 4.257 4.470 -0.001 0.000 0.224 132 S C 1.996 176.595 174.600 -0.002 0.000 1.035 132 S CA 1.782 60.002 58.200 0.034 0.000 1.018 132 S CB -0.258 62.949 63.200 0.012 0.000 0.876 132 S HN 0.598 nan 8.310 nan 0.000 0.448 133 K N 0.579 120.943 120.400 -0.059 0.000 2.063 133 K HA -0.081 4.238 4.320 -0.001 0.000 0.208 133 K C 2.382 178.915 176.600 -0.112 0.000 1.048 133 K CA 1.265 57.492 56.287 -0.101 0.000 0.928 133 K CB -0.415 31.976 32.500 -0.181 0.000 0.713 133 K HN 0.465 nan 8.250 nan 0.000 0.442 134 A N 1.291 124.017 122.820 -0.156 0.000 1.898 134 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 134 A C 2.103 179.727 177.584 0.067 0.000 1.181 134 A CA 1.135 53.103 52.037 -0.114 0.000 0.620 134 A CB -0.518 18.403 19.000 -0.132 0.000 0.819 134 A HN 0.153 nan 8.150 nan 0.000 0.442 135 L N -0.903 120.358 121.223 0.063 0.000 2.093 135 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 135 L C 2.607 179.583 176.870 0.178 0.000 1.085 135 L CA 1.658 56.577 54.840 0.131 0.000 0.755 135 L CB -0.477 41.643 42.059 0.101 0.000 0.904 135 L HN 0.594 nan 8.230 nan 0.000 0.435 136 E N 0.691 120.946 120.200 0.092 0.000 2.051 136 E HA -0.276 4.074 4.350 -0.001 0.000 0.192 136 E C 2.232 178.870 176.600 0.064 0.000 0.991 136 E CA 1.187 57.622 56.400 0.058 0.000 0.799 136 E CB -0.034 29.678 29.700 0.020 0.000 0.748 136 E HN 0.285 nan 8.360 nan 0.000 0.449 137 L N 0.559 121.835 121.223 0.090 0.000 2.012 137 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 137 L C 2.182 179.156 176.870 0.173 0.000 1.073 137 L CA 1.974 56.894 54.840 0.133 0.000 0.748 137 L CB -0.834 41.341 42.059 0.194 0.000 0.891 137 L HN 0.301 nan 8.230 nan 0.000 0.431 138 F N 0.475 120.453 119.950 0.046 0.000 2.095 138 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 138 F C 2.542 178.284 175.800 -0.097 0.000 1.104 138 F CA 1.966 59.927 58.000 -0.066 0.000 1.232 138 F CB -0.381 38.565 39.000 -0.090 0.000 0.987 138 F HN 0.025 nan 8.300 nan 0.000 0.475 139 R N 0.389 120.759 120.500 -0.216 0.000 2.073 139 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 139 R C 2.077 178.191 176.300 -0.309 0.000 1.134 139 R CA 1.911 57.801 56.100 -0.350 0.000 0.952 139 R CB -0.935 29.296 30.300 -0.116 0.000 0.850 139 R HN 0.491 nan 8.270 nan 0.000 0.433 140 N N 0.300 118.903 118.700 -0.161 0.000 2.104 140 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 140 N C 1.109 176.539 175.510 -0.133 0.000 1.024 140 N CA 1.233 54.213 53.050 -0.118 0.000 0.853 140 N CB -0.069 38.390 38.487 -0.046 0.000 1.008 140 N HN 0.174 nan 8.380 nan 0.000 0.424 141 D N 0.400 120.728 120.400 -0.119 0.000 2.183 141 D HA -0.062 4.578 4.640 -0.001 0.000 0.203 141 D C 1.974 178.146 176.300 -0.213 0.000 0.969 141 D CA 0.733 54.681 54.000 -0.086 0.000 0.842 141 D CB -0.051 40.792 40.800 0.072 0.000 0.957 141 D HN 0.229 nan 8.370 nan 0.000 0.484 142 M N 0.552 119.892 119.600 -0.433 0.000 2.099 142 M HA -0.039 4.440 4.480 -0.001 0.000 0.262 142 M C 2.298 178.252 176.300 -0.577 0.000 1.067 142 M CA 0.822 55.782 55.300 -0.568 0.000 1.124 142 M CB -0.958 31.116 32.600 -0.877 0.000 1.353 142 M HN -0.024 nan 8.290 nan 0.000 0.410 143 A N 0.107 122.631 122.820 -0.494 0.000 1.933 143 A HA -0.019 4.301 4.320 -0.001 0.000 0.218 143 A C 2.371 179.888 177.584 -0.112 0.000 1.175 143 A CA 2.078 53.911 52.037 -0.340 0.000 0.628 143 A CB -0.832 18.033 19.000 -0.225 0.000 0.814 143 A HN 0.497 nan 8.150 nan 0.000 0.444 144 A N -0.817 121.951 122.820 -0.085 0.000 1.968 144 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 144 A C 2.079 179.686 177.584 0.038 0.000 1.169 144 A CA 1.570 53.600 52.037 -0.011 0.000 0.638 144 A CB -0.239 18.753 19.000 -0.012 0.000 0.812 144 A HN 0.308 nan 8.150 nan 0.000 0.446 145 K N -0.944 119.479 120.400 0.039 0.000 2.062 145 K HA -0.055 4.264 4.320 -0.001 0.000 0.205 145 K C 1.782 178.530 176.600 0.246 0.000 1.051 145 K CA 1.021 57.376 56.287 0.113 0.000 0.941 145 K CB -0.628 31.929 32.500 0.095 0.000 0.719 145 K HN 0.553 nan 8.250 nan 0.000 0.440 146 Y N 1.878 122.209 120.300 0.052 0.000 2.097 146 Y HA -0.195 4.354 4.550 -0.001 0.000 0.282 146 Y C 2.227 178.219 175.900 0.152 0.000 1.152 146 Y CA 1.151 59.334 58.100 0.138 0.000 1.136 146 Y CB -0.511 37.995 38.460 0.077 0.000 0.975 146 Y HN 0.063 nan 8.280 nan 0.000 0.498 147 K N -0.087 120.461 120.400 0.246 0.000 2.063 147 K HA -0.236 4.084 4.320 -0.001 0.000 0.208 147 K C 2.098 178.736 176.600 0.064 0.000 1.048 147 K CA 1.662 58.022 56.287 0.121 0.000 0.928 147 K CB -0.256 32.288 32.500 0.073 0.000 0.713 147 K HN 0.351 nan 8.250 nan 0.000 0.442 148 E N 1.014 121.257 120.200 0.070 0.000 2.153 148 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 148 E C 1.643 178.253 176.600 0.018 0.000 0.988 148 E CA 0.750 57.172 56.400 0.038 0.000 0.811 148 E CB 0.093 29.824 29.700 0.050 0.000 0.746 148 E HN 0.254 nan 8.360 nan 0.000 0.466 149 L N -0.867 120.392 121.223 0.059 0.000 2.554 149 L HA 0.119 4.459 4.340 -0.001 0.000 0.226 149 L C 1.433 178.141 176.870 -0.270 0.000 1.137 149 L CA 0.656 55.507 54.840 0.018 0.000 0.863 149 L CB 0.147 42.347 42.059 0.235 0.000 0.985 149 L HN 0.465 nan 8.230 nan 0.000 0.451 150 G N -0.703 107.929 108.800 -0.280 0.000 2.163 150 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.213 150 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.213 150 G C -0.052 174.491 174.900 -0.595 0.000 0.991 150 G CA -0.521 44.303 45.100 -0.460 0.000 0.653 150 G HN 0.156 nan 8.290 nan 0.000 0.518 151 F N -0.173 119.755 119.950 -0.037 0.000 2.572 151 F HA 0.753 5.280 4.527 -0.000 0.000 0.342 151 F C 0.661 176.469 175.800 0.013 0.000 1.064 151 F CA -1.242 56.726 58.000 -0.054 0.000 1.008 151 F CB 0.919 39.815 39.000 -0.173 0.000 1.303 151 F HN 0.015 nan 8.300 nan 0.000 0.492 152 Q N 0.836 120.780 119.800 0.240 0.000 2.289 152 Q HA 0.447 4.787 4.340 -0.001 0.000 0.273 152 Q C -0.033 176.094 176.000 0.211 0.000 1.029 152 Q CA 0.083 55.982 55.803 0.159 0.000 0.896 152 Q CB 0.839 29.639 28.738 0.102 0.000 1.182 152 Q HN 0.781 nan 8.270 nan 0.000 0.385 153 G N 0.000 108.879 108.800 0.132 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.148 45.100 0.079 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925